Half-Metallic Ferrimagnetism in the Mn2NbAl Full-Heusler Compound: a First-Principles Study


Kervan N., Kervan S., Canko O. , Atis M. , Taskin F.

JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, cilt.29, ss.187-192, 2016 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 29 Konu: 1
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1007/s10948-015-3228-x
  • Dergi Adı: JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
  • Sayfa Sayısı: ss.187-192

Özet

A first-principles study of the electronic structure and magnetic properties of the Heusler compound Mn 2NbAl has been performed. The calculations have been performed by using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method. It is found that the AlCu Mn-2-type structure is preferable energy wise than the CuHg Ti-2-type structure and exhibits half-metallic ferrimagnetism. The calculated total magnetic moment of Mn 2NbAl is 2 mu (B) at the equilibrium lattice constant of 6.005 for the AlCu Mn-2-type structure. The total spin magnetic moment obeys the Slater-Pauling rule and is based on mainly the Mn atoms. The spin-down electrons are metallic, but the spin-up bands are semiconductor with a gap of 0.37 eV, and the spin-flip gap is of 0.09 eV. The AlCu Mn-2-type Mn 2NbAl full-Heusler compound keeps 100 % of spin polarization for lattice constants ranging between 5.93 and 6.20 . The Curie temperature is estimated to be 994 K in the mean field approximation (MFA).